MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00180953

Type: Neutral
Formula: C₂₂H₂₀Br₂N₂O

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CNc1cc(ccc1)C

InChI:

InChI=1/C22H20Br2N2O/c1-14-3-2-4-17(9-14)25-12-18(27)13-26-21-7-5-15(23)10-19(21)20-11-16(24)6-8-22(20)26/h2-11,18,25,27H,12-13H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1958 kcal/mol

Physical Properties
Molecular Weight: 488.223 g/mol	logS: -7.45843	SlogP: 6.36732	Reactive groups: 0

Topological Properties
Globularity: 0.0687973	Sterimol/B1: 2.33797	Sterimol/B2: 5.94112	Sterimol/B3: 6.33591
Sterimol/B4: 6.64884	Sterimol/L: 18.1265

Surface and Volume Properties
Accessible surface: 695.077	Positive charged surface: 297.521	Negative charged surface: 385.932	Volume: 396.5
Hydrophobic surface: 650.631	Hydrophilic surface: 44.446

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.